GNPS Library Spectrum CCMSLIB00013567911

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567911
Compound NameZoticasone (known structural isomers: 0; isobaric peaks in run: 0)
PIPieter Dorrestein
Data CollectorNina Zhao
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
Library QualityGold Spectrum
SmilesCC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SC1CCOC1=O
InChI"InChI=1S/C25H30F2O6S/c1-12-8-14-15-10-17(26)16-9-13(28)4-6-22(16,2)24(15,27)19(29)11-23(14,3)25(12,32)21(31)34-18-5-7-33-20(18)30/h4,6,9,12,14-15,17-19,29,32H,5,7-8,10-11H2,1-3H3"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567911
Precursor M/Z495.166
Exact Mass496.173
Charge-1
Adduct[M-H]-
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModeNegative
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Library MembershipREFRAME-NEGATIVE-LIBRARY
SPLASH Keynull-null-null-null
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Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentZoticasone (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao495.166jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings